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--- exercises:2018_uzh_cmest:pdos [2018/10/17 11:57] – tmueller
+++ exercises:2018_uzh_cmest:pdos [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 116: / Line 116: @@
  <code>python get-smearing-pdos.py file.pdos</code>
-Alternatively, you could also use the [[https://raw.githubusercontent.com/dev-zero/cp2k-tools/master/scripts/cp2k_pdos.py|Python script]] developed by Tiziano.
+Alternatively, you could also use the [[https://raw.githubusercontent.com/dev-zero/cp2k-tools/master/scripts/cp2k_pdos.py|Python script]] developed by Tiziano: <code>python cp2k_pdos.py -h</code>
 <note important>Different $\sigma$ values give you different convolution, which mean the lineshape is different. A reasonable $\sigma$ value is required to get a good PDOS plot. When visualize the PDOS, only energy region close to the Fermi level is interesting. One need to adapt the xrange properly.</note>
@@ Line 131: / Line 131: @@
   * What is the value of WO$_3$ band gap? Compare the plots for 3x3x3 and 4x4x4.
   * .. which state ($s$, $p_x$, ..) is mainly responsible for that?
-  * Change the $\sigma$ value in convolution program, and determine a reasonable value for the PDOS plot
+  * Change the $\sigma$ (or $width$) value in convolution program, what effect does it have on the PDOS plot ?
 </note>
@@ Line 185: / Line 185: @@
       &END XC
       &KPOINTS
-         SCHEME MONKHORST-PACK 3 3 1
+         SCHEME MONKHORST-PACK 3 3 3
          WAVEFUNCTIONS REAL
          SYMMETRY .FALSE.